2-{[4-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl]oxy}-N-[(2-methoxyphenyl)methyl]acetamide

• ChemBase ID: 212077
• Molecular Formular: C26H23NO6
• Molecular Mass: 445.46392
• Monoisotopic Mass: 445.15253746
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)NCc1c(OC)cccc1)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2)OCC(=O)NCc1ccccc1OC
• InChI: InChI=1S/C26H23NO6/c1-30-19-9-7-17(8-10-19)22-14-26(29)33-24-13-20(11-12-21(22)24)32-16-25(28)27-15-18-5-3-4-6-23(18)31-2/h3-14H,15-16H2,1-2H3,(H,27,28)
• InChIKey: NTWYQUZVBLVINY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl]oxy}-N-[(2-methoxyphenyl)methyl]acetamide
• IUPAC Traditional name: 2-{[4-(4-methoxyphenyl)-2-oxochromen-7-yl]oxy}-N-[(2-methoxyphenyl)methyl]acetamide

Database IDs

• PubChem SID: 164267987
• PubChem CID: 4839755

CALCULATED PROPERTIES

• Acid pKa: 13.460384
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3627343
• LogD (pH = 7.4): 3.3627338
• Log P: 3.3627343
• Molar Refractivity: 131.907 cm^3
• Polarizability: 47.321213 Å^3
• Polar Surface Area: 83.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds